2-(5-tert-butyl-2-methylfuran-3-yl)-5-[(2,3-difluorophenyl)-sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C22H21F2N3O2S — CID 87511958

IUPAC2-(5-tert-butyl-2-methylfuran-3-yl)-5-[(2,3-difluorophenyl)-sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1oc(C(C)(C)C)cc1-c1cc2nc(C(S)c3cccc(F)c3F)cc(=O)n2[nH]1
InChIInChI=1S/C22H21F2N3O2S/c1-11-13(8-17(29-11)22(2,3)4)15-9-18-25-16(10-19(28)27(18)26-15)21(30)12-6-5-7-14(23)20(12)24/h5-10,21,26,30H,1-4H3
InChIKeySPLFZSRZAAGYKB-UHFFFAOYSA-N
MW429.49 g/mol
LogP5.19
Rot. Bonds3

About 2-(5-tert-butyl-2-methylfuran-3-yl)-5-[(2,3-difluorophenyl)-sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-(5-tert-butyl-2-methylfuran-3-yl)-5-[(2,3-difluorophenyl)-sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 87511958) has the molecular formula C22H21F2N3O2S and a molecular weight of 429.49 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-methylfuran-3-yl)-5-[(2,3-difluorophenyl)-sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(5-tert-butyl-2-methylfuran-3-yl)-5-[(2,3-difluorophenyl)-sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID87511958
Molecular FormulaC22H21F2N3O2S
Molecular Weight429.49 g/mol
Exact Mass429.13
IUPAC Name2-(5-tert-butyl-2-methylfuran-3-yl)-5-[(2,3-difluorophenyl)-sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1oc(C(C)(C)C)cc1-c1cc2nc(C(S)c3cccc(F)c3F)cc(=O)n2[nH]1
InChIInChI=1S/C22H21F2N3O2S/c1-11-13(8-17(29-11)22(2,3)4)15-9-18-25-16(10-19(28)27(18)26-15)21(30)12-6-5-7-14(23)20(12)24/h5-10,21,26,30H,1-4H3
InChIKeySPLFZSRZAAGYKB-UHFFFAOYSA-N
XLogP5.19
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.49
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-methylfuran-3-yl)-5-[(2,3-difluorophenyl)-sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(5-tert-butyl-2-methylfuran-3-yl)-5-[(2,3-difluorophenyl)-sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 87511958) is 2-(5-tert-butyl-2-methylfuran-3-yl)-5-[(2,3-difluorophenyl)-sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(5-tert-butyl-2-methylfuran-3-yl)-5-[(2,3-difluorophenyl)-sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(5-tert-butyl-2-methylfuran-3-yl)-5-[(2,3-difluorophenyl)-sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1oc(C(C)(C)C)cc1-c1cc2nc(C(S)c3cccc(F)c3F)cc(=O)n2[nH]1.
What is the InChIKey of 2-(5-tert-butyl-2-methylfuran-3-yl)-5-[(2,3-difluorophenyl)-sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is SPLFZSRZAAGYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2S/c1-11-13(8-17(29-11)22(2,3)4)15-9-18-25-16(10-19(28)27(18)26-15)21(30)12-6-5-7-14(23)20(12)24/h5-10,21,26,30H,1-4H3.
What are the key properties of 2-(5-tert-butyl-2-methylfuran-3-yl)-5-[(2,3-difluorophenyl)-sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-(5-tert-butyl-2-methylfuran-3-yl)-5-[(2,3-difluorophenyl)-sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 429.49 g/mol, XLogP of 5.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-methylfuran-3-yl)-5-[(2,3-difluorophenyl)-sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 87511958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).